Agrocybyne D
| Internal ID | 19b27a15-3d0b-4d01-af60-abc89edca14e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | (E)-oct-6-en-2,4-diynamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7NO/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H2,9,10)/b3-2+ |
| InChI Key | KEFOHTQURAOQPL-NSCUHMNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H7NO |
| Molecular Weight | 133.15 g/mol |
| Exact Mass | 133.052763847 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| AKOS006364427 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.5619 | 56.19% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5531 | 55.31% |
| OATP2B1 inhibitior | - | 0.8685 | 86.85% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8909 | 89.09% |
| P-glycoprotein inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein substrate | - | 0.9020 | 90.20% |
| CYP3A4 substrate | - | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.9609 | 96.09% |
| CYP2C9 inhibition | - | 0.8554 | 85.54% |
| CYP2C19 inhibition | - | 0.9296 | 92.96% |
| CYP2D6 inhibition | - | 0.9667 | 96.67% |
| CYP1A2 inhibition | - | 0.8549 | 85.49% |
| CYP2C8 inhibition | - | 0.9717 | 97.17% |
| CYP inhibitory promiscuity | - | 0.9268 | 92.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Danger | 0.5519 | 55.19% |
| Eye corrosion | + | 0.9072 | 90.72% |
| Eye irritation | + | 0.7797 | 77.97% |
| Skin irritation | - | 0.6698 | 66.98% |
| Skin corrosion | - | 0.8665 | 86.65% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7339 | 73.39% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6381 | 63.81% |
| skin sensitisation | - | 0.9385 | 93.85% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6711 | 67.11% |
| Acute Oral Toxicity (c) | III | 0.7795 | 77.95% |
| Estrogen receptor binding | - | 0.8235 | 82.35% |
| Androgen receptor binding | - | 0.8553 | 85.53% |
| Thyroid receptor binding | - | 0.8125 | 81.25% |
| Glucocorticoid receptor binding | - | 0.5843 | 58.43% |
| Aromatase binding | - | 0.7489 | 74.89% |
| PPAR gamma | - | 0.7486 | 74.86% |
| Honey bee toxicity | - | 0.8709 | 87.09% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8361 | 83.61% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.58% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.78% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.22% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.81% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 55290783 |
| LOTUS | LTS0274869 |
| wikiData | Q77504283 |